CID 157475219

C167H163AsB2ClF36IO16S12Sb2 — CID 157475219

IUPAC—
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([I+]c2ccccc2)cc1.C[S+](C)CC(=O)c1ccccc1.Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1cc([S+](C)C)cc(C)c1O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.FB(F)F.FB(F)F.F[As](F)(F)(F)F.F[Sb](F)(F)(F)F.F[Sb](F)(F)(F)F.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=[S+](Cl)(OO[O-])c1ccccc1.[F-].[F-].[F-].[F-].[F-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1
InChIInChI=1S/C22H23S.C21H21S.C18H14FS.C18H14S2.C18H13S.C13H12IO.C10H14OS.C10H13OS.4C7H8.C6H5ClO4S.3CHF3O3S.AsF5.2BF3.15FH.2Sb/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;1-7-5-9(12(3)4)6-8(2)10(7)11;1-12(2)8-10(11)9-6-4-3-5-7-9;4*1-7-5-3-2-4-6-7;7-12(9,11-10-8)6-4-2-1-3-5-6;3*2-1(3,4)8(5,6)7;2-1(3,4,5)6;2*2-1(3)4;;;;;;;;;;;;;;;;;/h4-17H,1-3H3;4-15H,1-3H3;2*1-14H;1-13H;2-10H,1H3;5-6H,1-4H3;3-7H,8H2,1-2H3;4*2-6H,1H3;1-5H;3*(H,5,6,7);;;;15*1H;;/q3*+1;;2*+1;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+5/p-16
InChIKeyBVMVAPMSFYLQII-UHFFFAOYSA-A
MW3997.28 g/mol
LogP32.24
Rot. Bonds24

About CID 157475219

CID 157475219 (PubChem CID 157475219) has the molecular formula C167H163AsB2ClF36IO16S12Sb2 and a molecular weight of 3997.28 g/mol.

Molecular Properties

Compound NameCID 157475219
PubChem CID157475219
Molecular FormulaC167H163AsB2ClF36IO16S12Sb2
Molecular Weight3997.28 g/mol
Exact Mass3992.42
IUPAC Name—
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([I+]c2ccccc2)cc1.C[S+](C)CC(=O)c1ccccc1.Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1cc([S+](C)C)cc(C)c1O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.FB(F)F.FB(F)F.F[As](F)(F)(F)F.F[Sb](F)(F)(F)F.F[Sb](F)(F)(F)F.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=[S+](Cl)(OO[O-])c1ccccc1.[F-].[F-].[F-].[F-].[F-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1
InChIInChI=1S/C22H23S.C21H21S.C18H14FS.C18H14S2.C18H13S.C13H12IO.C10H14OS.C10H13OS.4C7H8.C6H5ClO4S.3CHF3O3S.AsF5.2BF3.15FH.2Sb/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;1-7-5-9(12(3)4)6-8(2)10(7)11;1-12(2)8-10(11)9-6-4-3-5-7-9;4*1-7-5-3-2-4-6-7;7-12(9,11-10-8)6-4-2-1-3-5-6;3*2-1(3,4)8(5,6)7;2-1(3,4,5)6;2*2-1(3)4;;;;;;;;;;;;;;;;;/h4-17H,1-3H3;4-15H,1-3H3;2*1-14H;1-13H;2-10H,1H3;5-6H,1-4H3;3-7H,8H2,1-2H3;4*2-6H,1H3;1-5H;3*(H,5,6,7);;;;15*1H;;/q3*+1;;2*+1;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+5/p-16
InChIKeyBVMVAPMSFYLQII-UHFFFAOYSA-A
XLogP32.24
TPSA276.72 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003997.28
LogP ≤ 532.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157475219?
The IUPAC name of CID 157475219 (CID 157475219) is not available.
What is the SMILES notation for CID 157475219?
The canonical SMILES for CID 157475219 is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([I+]c2ccccc2)cc1.C[S+](C)CC(=O)c1ccccc1.Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1cc([S+](C)C)cc(C)c1O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.FB(F)F.FB(F)F.F[As](F)(F)(F)F.F[Sb](F)(F)(F)F.F[Sb](F)(F)(F)F.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=[S+](Cl)(OO[O-])c1ccccc1.[F-].[F-].[F-].[F-].[F-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1.
What is the InChIKey of CID 157475219?
The InChIKey is BVMVAPMSFYLQII-UHFFFAOYSA-A. The full InChI is InChI=1S/C22H23S.C21H21S.C18H14FS.C18H14S2.C18H13S.C13H12IO.C10H14OS.C10H13OS.4C7H8.C6H5ClO4S.3CHF3O3S.AsF5.2BF3.15FH.2Sb/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;1-7-5-9(12(3)4)6-8(2)10(7)11;1-12(2)8-10(11)9-6-4-3-5-7-9;4*1-7-5-3-2-4-6-7;7-12(9,11-10-8)6-4-2-1-3-5-6;3*2-1(3,4)8(5,6)7;2-1(3,4,5)6;2*2-1(3)4;;;;;;;;;;;;;;;;;/h4-17H,1-3H3;4-15H,1-3H3;2*1-14H;1-13H;2-10H,1H3;5-6H,1-4H3;3-7H,8H2,1-2H3;4*2-6H,1H3;1-5H;3*(H,5,6,7);;;;15*1H;;/q3*+1;;2*+1;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+5/p-16.
What are the key properties of CID 157475219?
CID 157475219 has a molecular weight of 3997.28 g/mol, XLogP of 32.24, 24 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157475219 is sourced from PubChem (CID 157475219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).